scholarly journals Computational Study of Novel Semiconducting Sc2CT2 (T = F, Cl, Br) MXenes for Visible-Light Photocatalytic Water Splitting

Materials ◽  
2021 ◽  
Vol 14 (16) ◽  
pp. 4739
Author(s):  
Shaoying Guo ◽  
Hao Lin ◽  
Jiapeng Hu ◽  
Zhongliang Su ◽  
Yinggan Zhang
Keyword(s):  
Visible Light ◽  
Water Splitting ◽  
First Principles ◽  
Computational Study ◽  
Redox Potentials ◽  
First Principles Calculations ◽  
New Materials ◽  
Photocatalytic Water Splitting ◽  
Optical Absorbance ◽  
Light Region

Seeking candidate photocatalysts for photocatalytic water splitting, via visible light, is of great interest and importance. In this study, we have comprehensively explored the crystal structures, electronic properties, and optical absorbance of two-dimensional (2D) Sc2CT2 (T = F, Cl, Br) MXenes and their corresponding photocatalytic water splitting, under the visible-light region, by first-principles calculations. Herein, we have proposed that 2D Sc2CT2 MXenes can be fabricated from their layered bulk compounds, alternatively to the traditional chemical etching method. Creatively, we proposed Sc2CT2 (T = F, Br) as new materials; the band edge alignments of Sc2CF2 can be tuned to meet the water redox potentials at pH = 8.0. It is highlighted that Sc2CF2 shows outstanding optical spectra harvested under visible-light wavelength regions, and efficient separation of photo-induced electrons and holes in different zones. These present results provide eloquent evidence and open a new door on the photocatalysis applications of such novel semiconducting MXenes.

C-, N-, S-, and Fe-Doped TiO2and SrTiO3Nanotubes for Visible-Light-Driven Photocatalytic Water Splitting: Prediction from First Principles

2015 ◽  
Vol 119 (32) ◽  
pp. 18686-18696 ◽  
Author(s):  
Sergei Piskunov ◽  
Oleg Lisovski ◽  
Jevgenijs Begens ◽  
Dmitry Bocharov ◽  
Yuri F. Zhukovskii ◽  
...  
Keyword(s):  
Visible Light ◽  
Water Splitting ◽  
First Principles ◽  
Photocatalytic Water Splitting ◽  
Visible Light Driven

Electronic and optical properties of CsPb2Br5: A first-principles study

2019 ◽  
Vol 33 (22) ◽  
pp. 1950266 ◽  
Author(s):  
Mingge Jin ◽  
Zhibing Li ◽  
Feng Huang ◽  
Weiliang Wang
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Visible Light ◽  
Band Gap ◽  
First Principles ◽  
First Principles Calculations ◽  
Hybrid Functional ◽  
Electronic And Optical Properties ◽  
Optical Absorbance ◽  
Indirect Band Gap

There are conflicting understandings of the electronic and optical properties of CsPb2Br5. We investigated the electronic and optical properties of CsPb2Br5 with first-principles calculations. It is confirmed that CsPb2Br5 is a semiconductor with an indirect band gap of 3.08 eV at GGA/PBE level and 3.72 eV at the HSE06 hybrid functional level. The PBE results demonstrate that the inclusion of SOC slightly reduces the band gap. We calculate the optical absorbance/emission spectrum of CsPb2Br5. It is found the optical absorption edges locate at 360–380 nm, shorter than the wavelength of visible light. Our results support the experimental results of Li et al. [Chem. Commun. 52 (2016) 11296] and Zhang et al. [J. Mater. Chem. C 6 (2018) 446].

A computational study on the tunability of woven covalent organic frameworks for photocatalysis

2019 ◽  
Vol 21 (2) ◽  
pp. 546-553 ◽  
Author(s):  
Ke Chen ◽  
Li Yang ◽  
Ziye Wu ◽  
Changlun Chen ◽  
Jun Jiang ◽  
...  
Keyword(s):  
Visible Light ◽  
Metal Ions ◽  
Dihedral Angle ◽  
Light Absorption ◽  
First Principles ◽  
Computational Study ◽  
Central Metal ◽  
First Principles Calculations ◽  
Visible Light Absorption ◽  
Positively Charged

We show that the visible light absorption of COF-505 is tunable via altering central metal ions or the dihedral angle between two adjacent ligand groups by first-principles calculations. We also found that positively charged COF-505 with Pd(ii) exhibits appreciable O–H activation of the adsorbed H2O.

scholarly journals Passivating Surface States on Water Splitting Cuprous Oxide Photocatalyst with Bismuth Decoration

Molecules ◽  
2019 ◽  
Vol 24 (22) ◽  
pp. 4156
Author(s):  
Yuhong Huang ◽  
Hongkuan Yuan ◽  
Hong Chen
Keyword(s):  
Visible Light ◽  
First Principles ◽  
Positive Response ◽  
Surface States ◽  
Photogenerated Electron ◽  
Redox Potentials ◽  
First Principles Calculations ◽  
Visible Light Photocatalyst ◽  
Electron Holes ◽  
Excited Transition

To enhance the visible light photocatalystic activity of Cu 2 O(100) surface, we performed first-principles calculations on the structural, electronic and optical properties of a bismuth (Bi)-decorated Cu 2 O(100) surface (Bi@Cu 2 O(100)). It is shown that the Bi prefer to be loaded to the hollow sites among four surface oxygen atoms and tend to individual dispersion instead of aggregating on the surface due to the lowest formation energy and larger distance between two Bi atoms at the surface than the Bi clusters; the coverage of around 0.25 monolayer Bi atoms can effectively eliminate the surface states and modify the band edges to satisfy the angular momentum selection rules for light excited transition of electrons, and the loaded Bi atoms contribute to the separation of photogenerated electron-holes. The relative positions between the band edges and the redox potentials are suitable for photocatalytic hydrogen production from the redox water, and moreover, the optical absorption spectrum indicates a positive response of the Bi 0 . 25 @Cu 2 O(100) to visible light, implying that the Bi 0 . 25 @Cu 2 O(100) is a promising visible light photocatalyst.

Landscape of DNA-like inorganic metal free double helical semiconductors and potential applications in photocatalytic water splitting

2017 ◽  
Vol 5 (18) ◽  
pp. 8484-8492 ◽  
Author(s):  
Xinru Li ◽  
Ying Dai ◽  
Yandong Ma ◽  
Mengmeng Li ◽  
Lin Yu ◽  
...  
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
First Principles Calculations ◽  
Photocatalytic Water Splitting ◽  
Metal Free ◽  
Potential Applications

A novel family of DNA-like inorganic metal free structures are systematically investigated by using first principles calculations.

Insights into the mechanism of the enhanced visible-light photocatalytic activity of black phosphorus/BiVO4 heterostructure: a first-principles study

2018 ◽  
Vol 6 (39) ◽  
pp. 19167-19175 ◽  
Author(s):  
Yuxuan Chen ◽  
Tingting Shi ◽  
Pengyi Liu ◽  
Xinguo Ma ◽  
Lingling Shui ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
Water Splitting ◽  
Visible Light Irradiation ◽  
First Principles ◽  
Black Phosphorus ◽  
Light Irradiation ◽  
Photocatalytic Water Splitting ◽  
Visible Light Photocatalytic Activity ◽  
Visible Light Photocatalytic

Photocatalytic water splitting was observed on black phosphorus/BiVO4 heterostructure under visible light irradiation.

THE ELECTRONIC AND OPTICAL PROPERTIES OF X-DOPED SrTiO3 (X = Rh, Pd, Ag): A FIRST-PRINCIPLES CALCULATIONS

2014 ◽  
Vol 28 (09) ◽  
pp. 1450031 ◽  
Author(s):  
BO QIU ◽  
XIN-GUO YAN ◽  
WEI-QING HUANG ◽  
GUI-FANG HUANG ◽  
CHAO JIAO ◽  
...  
Keyword(s):  
Optical Properties ◽  
Visible Light ◽  
First Principles ◽  
Visible Light Region ◽  
First Principles Calculations ◽  
Optical Absorption Edge ◽  
Electronic And Optical Properties ◽  
Light Region ◽  
Recombination Centers ◽  
Theoretical Results

The electronic and optical properties of X-doped (X = Rh, Pd, Ag) cubic SrTiO 3 in perovskite structure are investigated using first-principles calculations. The strength of the Ti–O bonds near the substitutional X impurity is found to be weakened by the shorter X–O bonds. Three types of electronic characteristics due to X-doping are demonstrated. X-doping decreases the band gap of SrTiO 3, extending the optical absorption edge to visible light. Although Pd-doped SrTiO 3 has the greatest absorption in the visible light region, its photocatalytic activity is lower than that of Rh-doped SrTiO 3, because the intermediate bands from the 4d orbitals of the Pd dopant act as recombination centers. The theoretical results coincide with the available experimental results.

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